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BDBM50572735

E3L060964
Internal ID: BDB060964
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB060964/BDB060964.sdf
Basic Properties
Compound ID
E3L060964
Internal ID
BDB060964
Molecular formula
C25H19FO3
Molecular weight
386.422000
Exact mass
386.131823
XLogP
6.4204
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
EC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
ACURFUCICWUVNA-XKZIYDEJSA-N
SMILES
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccccc2)cc1
Aliases
BDBM50572735 (preferred) 2-[(3Z)-6-fluoro-2-methyl-3-[(4-phenoxyphenyl)methylidene]inden-1-yl]acetic acid (source_name) BDBM50572735 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50572735 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50572735 Open - 10.1016/j.ejmech.2021.113542 PMID: 34118723
PubChem CID164609339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(Oc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060964/BDB060964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060964/BDB060964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060964/BDB060964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060964/BDB060964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060964/BDB060964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572735 EC50 >50000 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50572735 Kd >100000 nM Low DOI: 10.1016/j.ejmech.2021.113542
PMID: 34118723 		1